
 CHEMBL439775

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.1839    7.4997    1.4126 C   0  0  0  0  0
    1.1311    6.7961    1.7103 C   0  0  0  0  0
    1.1457    5.4061    1.1454 C   0  0  0  0  0
    1.9276    5.0210   -0.0984 C   0  0  0  0  0
    2.4016    4.5637    1.2812 C   0  0  0  0  0
    2.3527    3.0990    1.7473 C   0  0  0  0  0
    3.8012    2.5174    1.7000 C   0  0  0  0  0
    4.0901    1.0508    2.1389 C   0  0  0  0  0
    3.9122    0.7977    3.6189 C   0  0  0  0  0
    4.7564    1.3961    4.5683 C   0  0  0  0  0
    4.5692    1.1622    5.9325 C   0  0  0  0  0
    3.5363    0.3325    6.3633 C   0  0  0  0  0
    2.7023   -0.2778    5.4282 C   0  0  0  0  0
    2.9026   -0.0612    4.0632 C   0  0  0  0  0
    2.0599   -0.7350    3.2134 O   0  0  0  0  0
    2.4037   -0.8024    1.8854 C   0  0  0  0  0
    1.6806   -1.7075    1.1070 C   0  0  0  0  0
    1.9507   -1.8288   -0.2551 C   0  0  0  0  0
    2.9473   -1.0486   -0.8378 C   0  0  0  0  0
    3.6639   -0.1360   -0.0627 C   0  0  0  0  0
    3.3857    0.0074    1.3054 C   0  0  0  0  0
    1.7667    3.0441    3.1823 C   0  0  0  0  0
    0.7081    2.5238    3.5063 O   0  0  0  0  0
    2.5085    3.6968    4.1002 O   0  0  0  0  0
    1.4451    2.3728    0.8275 N   0  0  0  0  0
    2.7382    5.9748   -0.8755 C   0  0  0  0  0
    3.6844    6.6101   -0.4439 O   0  0  0  0  0
    2.3345    6.0905   -2.1568 O   0  0  0  0  0
   -0.1671    8.5230    1.7997 H   0  0  0  0  0
   -1.0211    6.9730    1.8838 H   0  0  0  0  0
   -0.3760    7.5380    0.3356 H   0  0  0  0  0
    1.2622    6.7373    2.7972 H   0  0  0  0  0
    1.9579    7.4012    1.3259 H   0  0  0  0  0
    0.1954    4.9084    1.3101 H   0  0  0  0  0
    1.4373    4.2937   -0.7376 H   0  0  0  0  0
    3.2629    5.0746    1.7087 H   0  0  0  0  0
    4.4486    3.1716    2.3024 H   0  0  0  0  0
    4.1731    2.6403    0.6717 H   0  0  0  0  0
    5.1628    0.8803    1.9548 H   0  0  0  0  0
    5.5675    2.0481    4.2510 H   0  0  0  0  0
    5.2322    1.6253    6.6592 H   0  0  0  0  0
    3.3883    0.1489    7.4243 H   0  0  0  0  0
    1.9036   -0.9362    5.7597 H   0  0  0  0  0
    0.9028   -2.3141    1.5628 H   0  0  0  0  0
    1.3826   -2.5287   -0.8618 H   0  0  0  0  0
    3.1575   -1.1395   -1.9004 H   0  0  0  0  0
    4.4238    0.4804   -0.5377 H   0  0  0  0  0
    2.0334    3.5234    4.9401 H   0  0  0  0  0
    0.4992    2.7307    0.9724 H   0  0  0  0  0
    1.3635    1.4054    1.1424 H   0  0  0  0  0
    2.9643    6.7349   -2.5409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
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 26 28  1  0  0  0
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 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439775

>  <PubChem CID>
44329042

>  <Formula>
C22H23NO5

>  <Molecular Weight>
381.428000

>  <IUPAC Name>
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
CC[C@@H]1[C@@H]([C@H]1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H23NO5/c1-2-12-18(20(24)25)19(12)22(23,21(26)27)11-15-13-7-3-5-9-16(13)28-17-10-6-4-8-14(15)17/h3-10,12,15,18-19H,2,11,23H2,1H3,(H,24,25)(H,26,27)/t12-,18+,19+,22?/m1/s1

>  <InChI Key>
NBAKIHCDPVZWRB-LFNZXSRPSA-N

